CID 54705394

Schembl4460290

Structural Information

Molecular Formula
C27H28ClN3O4
SMILES
CC(C)(C)C1=CC=C(C=C1)CNC(=O)C2=CN3CCN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C27H28ClN3O4/c1-27(2,3)19-9-7-17(8-10-19)14-29-25(34)21-16-30-11-12-31(15-18-5-4-6-20(28)13-18)26(35)22(30)24(33)23(21)32/h4-10,13,16,33H,11-12,14-15H2,1-3H3,(H,29,34)
InChIKey
CDNYEXAIHTXXOZ-UHFFFAOYSA-N
Compound name
N-[(4-tert-butylphenyl)methyl]-2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

493.17682 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.18410 221.4
[M+Na]+ 516.16604 228.6
[M-H]- 492.16954 227.8
[M+NH4]+ 511.21064 226.6
[M+K]+ 532.13998 221.4
[M+H-H2O]+ 476.17408 210.5
[M+HCOO]- 538.17502 229.9
[M+CH3COO]- 552.19067 241.7
[M+Na-2H]- 514.15149 221.1
[M]+ 493.17627 224.0
[M]- 493.17737 224.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.